1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol

C9H12ClNO3 — CID 171861803

IUPAC1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCl)cc1O
InChIInChI=1S/C9H12ClNO3/c10-4-8(13)9(14)5-1-2-6(11)7(12)3-5/h1-3,8-9,12-14H,4,11H2
InChIKeyCAYRIARMLWEFME-UHFFFAOYSA-N
MW217.65 g/mol
LogP0.61
Rot. Bonds3

About 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol

1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol (PubChem CID 171861803) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
PubChem CID171861803
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCl)cc1O
InChIInChI=1S/C9H12ClNO3/c10-4-8(13)9(14)5-1-2-6(11)7(12)3-5/h1-3,8-9,12-14H,4,11H2
InChIKeyCAYRIARMLWEFME-UHFFFAOYSA-N
XLogP0.61
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
2-amino-5-[(4-amino-3-hydroxyphenyl)-hydroxymethyl]phenol
CID 22289992
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol (CID 171861803) is 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol is Nc1ccc(C(O)C(O)CCl)cc1O.
What is the InChIKey of 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol?
The InChIKey is CAYRIARMLWEFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c10-4-8(13)9(14)5-1-2-6(11)7(12)3-5/h1-3,8-9,12-14H,4,11H2.
What are the key properties of 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol?
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol has a molecular weight of 217.65 g/mol, XLogP of 0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171861803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).